1-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]urea

C19H21F3N4O2S — CID 146096591

IUPAC1-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]urea
SMILESO=C(NCC1(c2cccc(C(F)(F)F)c2)CC1)Nc1nnc(C2CCOCC2)s1
InChIInChI=1S/C19H21F3N4O2S/c20-19(21,22)14-3-1-2-13(10-14)18(6-7-18)11-23-16(27)24-17-26-25-15(29-17)12-4-8-28-9-5-12/h1-3,10,12H,4-9,11H2,(H2,23,24,26,27)
InChIKeySRAVIMVFAAONMK-UHFFFAOYSA-N
MW426.46 g/mol
LogP4.30
Rot. Bonds5

About 1-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]urea

1-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]urea (PubChem CID 146096591) has the molecular formula C19H21F3N4O2S and a molecular weight of 426.46 g/mol. Its IUPAC name is 1-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]urea
PubChem CID146096591
Molecular FormulaC19H21F3N4O2S
Molecular Weight426.46 g/mol
Exact Mass426.13
IUPAC Name1-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]urea
SMILESO=C(NCC1(c2cccc(C(F)(F)F)c2)CC1)Nc1nnc(C2CCOCC2)s1
InChIInChI=1S/C19H21F3N4O2S/c20-19(21,22)14-3-1-2-13(10-14)18(6-7-18)11-23-16(27)24-17-26-25-15(29-17)12-4-8-28-9-5-12/h1-3,10,12H,4-9,11H2,(H2,23,24,26,27)
InChIKeySRAVIMVFAAONMK-UHFFFAOYSA-N
XLogP4.30
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]urea with MolForge

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Related Compounds

1-[(1S)-1-cyclopropylethyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]urea
CID 94656629
2-ethyl-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-1,3-thiazole-5-carboxamide
CID 48579909
2,4-dimethyl-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-1,3-thiazole-5-carboxamide
CID 56798727
3-amino-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]cyclohexane-1-carboxamide
CID 119749716
1-ethyl-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]piperidine-2-carboxamide
CID 126770138
1-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]cyclopropane-1,1-dicarboxamide
CID 75373653
1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 110934549
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
CID 111644422
1-amino-N-[[1-[3-(trifluoromethyl)phenyl]cyclohexyl]methyl]cyclopropane-1-carboxamide
CID 119805107
1-amino-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119805118
4-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylcarbamoylamino]butanoic acid
CID 122003816
2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976448

Frequently Asked Questions

What is the IUPAC name of 1-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]urea?
The IUPAC name of 1-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]urea (CID 146096591) is 1-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]urea.
What is the SMILES notation for 1-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]urea?
The canonical SMILES for 1-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]urea is O=C(NCC1(c2cccc(C(F)(F)F)c2)CC1)Nc1nnc(C2CCOCC2)s1.
What is the InChIKey of 1-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]urea?
The InChIKey is SRAVIMVFAAONMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2S/c20-19(21,22)14-3-1-2-13(10-14)18(6-7-18)11-23-16(27)24-17-26-25-15(29-17)12-4-8-28-9-5-12/h1-3,10,12H,4-9,11H2,(H2,23,24,26,27).
What are the key properties of 1-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]urea?
1-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]urea has a molecular weight of 426.46 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]urea is sourced from PubChem (CID 146096591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).